Reaction Details  Report a problem with these data
Target
Aromatase
Ligand
BDBM9458
Substrate
n/a
Meas. Tech.
ChEMBL_560809 (CHEMBL1011777)
IC50
280±n/a nM
Citation
 Neves, MA; Dinis, TC; Colombo, G; Sá e Melo, ML Fast three dimensional pharmacophore virtual screening of new potent non-steroid aromatase inhibitors. J Med Chem 52:143-50 (2009) [PubMed]  Article
Target
Name:
Aromatase
Synonyms:
ARO1 | Aromatase | CP19A_HUMAN | CYAR | CYP19 | CYP19A1 | CYPXIX | Cytochrome P-450AROM | Cytochrome P450 19A1 | Cytochrome P450 2C19 | Cytochrome P450-C19 (CYP19) | Estrogen synthetase | FL cytokine receptor precursor | P-450AROM
Type:
Enzyme
Mol. Mass.:
57888.92
Organism:
Homo sapiens (Human)
Description:
P11511
Residue:
503
Sequence:
MVLEMLNPIHYNITSIVPEAMPAATMPVLLLTGLFLLVWNYEGTSSIPGPGYCMGIGPLISHGRFLWMGIGSACNYYNRVYGEFMRVWISGEETLIISKSSSMFHIMKHNHYSSRFGSKLGLQCIGMHEKGIIFNNNPELWKTTRPFFMKALSGPGLVRMVTVCAESLKTHLDRLEEVTNESGYVDVLTLLRRVMLDTSNTLFLRIPLDESAIVVKIQGYFDAWQALLIKPDIFFKISWLYKKYEKSVKDLKDAIEVLIAEKRRRISTEEKLEECMDFATELILAEKRGDLTRENVNQCILEMLIAAPDTMSVSLFFMLFLIAKHPNVEEAIIKEIQTVIGERDIKIDDIQKLKVMENFIYESMRYQPVVDLVMRKALEDDVIDGYPVKKGTNIILNIGRMHRLEFFPKPNEFTLENFAKNVPYRYFQPFGFGPRGCAGKYIAMVMMKAILVTLLRRFHVKTLQGQCVESIQKIHDLSLHPDETKNMLEMIFTPRNSDRCLEH
  
Inhibitor
Name:
BDBM9458
Synonyms:
7-Hydroxy-3-(4-hydroxyphenyl)-2-[(4-pyridylmethyl)-thio]-4H-1-benzopyran-4-one | 7-hydroxy-3-(4-hydroxyphenyl)-2-[(pyridin-4-ylmethyl)sulfanyl]-4H-chromen-4-one | CHEMBL185950 | Isoflavone 4f
Type:
Small organic molecule
Emp. Form.:
C21H15NO4S
Mol. Mass.:
377.413
SMILES:
Oc1ccc(cc1)-c1c(SCc2ccncc2)oc2cc(O)ccc2c1=O
Structure:
Search PDB for entries with ligand similarity: